欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
使用Tight-binding势函数，对FCC-Ni升温熔化过程的结构变化进行了分子动力学模拟．在定压条件下模拟得到的Ni的熔点在1850K与1900K之间．计算得到了体系在各温度下的径向分布函数和配位数分布等静态结构信息以及动力学性质．计算得出的液体Ni的扩散系数在1900K时约为5．02×10^-9m^2·s^-1，与实验数据相符．对液态体系中FCC短程有序结构可能发生的畸变以及由此导致的H—A键型变化进行了分析，结合配位体构型搜索和键对分析方法计算了各温度下不同短程有序结构的分布．计算表明，Ni在熔化之后仍保留有部分晶态短程结构，但发生了较大的畸变，同时液态中有少量的缺陷二十面体结构存在．而液体Ni中大多数的配位体的几何构型介于FCC与缺陷二十面体之间．
英文摘要：
A series of molecular dynamics simulations for the structure transformation during heating and melting of FCC Ni have been performed with the Tight-binding potential developed by Cleft and Rosato. The simulated melting point of Ni at constant pressure condition is between 1850 K and 1900 K. The static structural informations, such as the radial distribution functions and the distributions of the coordination numbers, have been obtained during the simulation. The calculated diffusion coefficient of the liquid Ni is about 5.02×10^-9 m^2·s^-1 at 1900 K, which is consistent with the experimental result. The possible distortion of local structure of FCC crystal and the relevant changes of the types of the atom pairs （indexed by Honeycutt-Anderesen pair analysis technique） have been analyzed. The distributions of the short-range ordered （SRO） structures of FCC and defective icosahedra at different temperatures are calculated combining the local configuration search and H-A pair analysis methods. It is indicated that after melting a few SRO structures in FCC crystal are remained with distortion to a certain extent. A small quantity of the defective icosahedra in the liquid is also confirmed and their numbers are estimated. It suggested that the geometrical configurations of the local structure in liquid Ni are between the distorted cubooctahedron in FCC and the defective icosahedra.
同期刊论文项目
同项目期刊论文
Thermodynamic calculation and experimental investigation of glass formation in Zr-Ni-Ti alloy system
A metallographic study of the minor yttrium addition on the glass forming ability of Cu and Ti based
Observation and computer simulation of multicomponent chemical short-range order for bulk metallic g
The effect of crystallographic texture on columnar grain growth in commercial pure iron during direc
Thermal stability glass formation ability and mechanical properties of (Zr41.2Ti13.8Cu12.5Ni10Be22.5
Growth mechanism from nano-ordered clusters to nanocrystals, in a deeply undercooled melt of Zr-Ni-T
Effects of electropulsing on the glass transition and structural relaxation of a Cu60Zr28Ti12 metall
Formation, microstructure and properties of long-period order structure reinforced Mg-based bulk met
Comparison of microstructures and properties of Zr-based bulk metallic glass composites with dendrit
Novel titanium particles reinforced Zr-Based bulk metallic glass composites prepared by infiltration
The effect of drawing velocity and phase transformation on the structure of directionally annealed i
Crystallization behavior of Zr41Ti14Cu12.5Ni10Be22.5 bulk metallic glass under the action of high-de
Interfacial characterization and mechanical properties of a modified Nb containing Zr base bulk meta
位置：